(3S,4R)-4-anilino-1,1-dioxothiolan-3-ol

C10H13NO3S — CID 2772257

IUPAC(3S,4R)-4-anilino-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C10H13NO3S/c12-10-7-15(13,14)6-9(10)11-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+/m0/s1
InChIKeyLNXAOEGYXCYWDV-VHSXEESVSA-N
MW227.28 g/mol
LogP0.26
Rot. Bonds2

About (3S,4R)-4-anilino-1,1-dioxothiolan-3-ol

(3S,4R)-4-anilino-1,1-dioxothiolan-3-ol (PubChem CID 2772257) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (3S,4R)-4-anilino-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-anilino-1,1-dioxothiolan-3-ol
PubChem CID2772257
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(3S,4R)-4-anilino-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C10H13NO3S/c12-10-7-15(13,14)6-9(10)11-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+/m0/s1
InChIKeyLNXAOEGYXCYWDV-VHSXEESVSA-N
XLogP0.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-anilino-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4R)-4-anilino-1,1-dioxothiolan-3-ol (CID 2772257) is (3S,4R)-4-anilino-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4R)-4-anilino-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4R)-4-anilino-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@@H](Nc2ccccc2)C1.
What is the InChIKey of (3S,4R)-4-anilino-1,1-dioxothiolan-3-ol?
The InChIKey is LNXAOEGYXCYWDV-VHSXEESVSA-N. The full InChI is InChI=1S/C10H13NO3S/c12-10-7-15(13,14)6-9(10)11-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-4-anilino-1,1-dioxothiolan-3-ol?
(3S,4R)-4-anilino-1,1-dioxothiolan-3-ol has a molecular weight of 227.28 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-anilino-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 2772257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).